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MMsINC code: MMs00016344

Type: Neutral
Formula: C₁₄H₁₅N₃O₃S

SMILES:

S(O)(=O)(=O)c1ccc(N=Nc2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C14H15N3O3S/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20/h3-10H,1-2H3,(H,18,19,20)/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9225 kcal/mol

Physical Properties
Molecular Weight: 305.358 g/mol	logS: -3.25516	SlogP: 2.849	Reactive groups: 0

Topological Properties
Globularity: 0.00951823	Sterimol/B1: 2.61403	Sterimol/B2: 2.89139	Sterimol/B3: 2.98133
Sterimol/B4: 5.03527	Sterimol/L: 18.2566

Surface and Volume Properties
Accessible surface: 544.038	Positive charged surface: 311.811	Negative charged surface: 232.227	Volume: 272.75
Hydrophobic surface: 424.54	Hydrophilic surface: 119.498

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00016345
ACROSORGANICS-ZINC03894737